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Public Member Functions | List of all members
occ::qm::MOIntegralEngine Class Reference

#include <mo_integral_engine.h>

Public Member Functions

 MOIntegralEngine (const IntegralEngine &ao_engine, const MolecularOrbitals &mo)
 
 MOIntegralEngine (const IntegralEngine &ao_engine, const MolecularOrbitals &mo, const class IntegralEngineDF *df_engine)
 
double compute_mo_eri (size_t i, size_t j, size_t k, size_t l) const
 
Tensor4D compute_ovov_tensor () const
 
Mat compute_ovov_block () const
 
Mat compute_oovv_block () const
 
Mat compute_ovvv_block () const
 
Tensor4D transform_block (const std::array< IndexRange, 4 > &ranges) const
 
size_t n_occupied () const
 
size_t n_virtual () const
 
size_t n_ao () const
 
const MolecularOrbitals & molecular_orbitals () const
 
const IntegralEngine & ao_engine () const
 

Constructor & Destructor Documentation

◆ MOIntegralEngine() [1/2]

occ::qm::MOIntegralEngine::MOIntegralEngine ( const IntegralEngine &  ao_engine,
const MolecularOrbitals &  mo 
)
explicit

◆ MOIntegralEngine() [2/2]

occ::qm::MOIntegralEngine::MOIntegralEngine ( const IntegralEngine &  ao_engine,
const MolecularOrbitals &  mo,
const class IntegralEngineDF *  df_engine 
)
explicit

Member Function Documentation

◆ ao_engine()

const IntegralEngine & occ::qm::MOIntegralEngine::ao_engine ( ) const
inline

◆ compute_mo_eri()

double occ::qm::MOIntegralEngine::compute_mo_eri ( size_t  i,
size_t  j,
size_t  k,
size_t  l 
) const

◆ compute_oovv_block()

Mat occ::qm::MOIntegralEngine::compute_oovv_block ( ) const

◆ compute_ovov_block()

Mat occ::qm::MOIntegralEngine::compute_ovov_block ( ) const

◆ compute_ovov_tensor()

Tensor4D occ::qm::MOIntegralEngine::compute_ovov_tensor ( ) const

◆ compute_ovvv_block()

Mat occ::qm::MOIntegralEngine::compute_ovvv_block ( ) const

◆ molecular_orbitals()

const MolecularOrbitals & occ::qm::MOIntegralEngine::molecular_orbitals ( ) const
inline

◆ n_ao()

size_t occ::qm::MOIntegralEngine::n_ao ( ) const
inline

◆ n_occupied()

size_t occ::qm::MOIntegralEngine::n_occupied ( ) const
inline

◆ n_virtual()

size_t occ::qm::MOIntegralEngine::n_virtual ( ) const
inline

◆ transform_block()

Tensor4D occ::qm::MOIntegralEngine::transform_block ( const std::array< IndexRange, 4 > &  ranges) const
The documentation for this class was generated from the following file: